
 CHEMBL567587

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.4871   -1.3205    0.5006 C   0  0  0  0  0
    2.4879   -0.6204   -0.4301 C   0  0  0  0  0
    2.8463    0.7390   -0.0153 N   0  0  0  0  0
    1.7481    1.7025   -0.1368 C   0  0  0  0  0
    0.6483    1.4900    0.8962 C   0  0  0  0  0
   -0.3680    0.4807    0.4058 C   0  0  0  0  0
   -1.5638    0.9167    0.1558 N   0  0  0  0  0
   -2.5051    0.0113   -0.2863 N   0  0  0  0  0
   -2.2545   -1.3384   -0.4692 C   0  0  0  0  0
   -3.0740   -2.1665   -0.8597 O   0  0  0  0  0
   -0.8781   -1.7838   -0.1760 C   0  0  0  0  0
    0.0647   -0.9289    0.2341 C   0  0  0  0  0
   -3.8181    0.5496   -0.6199 C   0  0  0  0  0
   -3.8727    1.0694   -2.0403 C   0  0  0  0  0
   -3.5412    2.4024   -2.3223 C   0  0  0  0  0
   -3.5737    2.8790   -3.6352 C   0  0  0  0  0
   -3.9298    2.0245   -4.6834 C   0  0  0  0  0
   -4.2473    0.6900   -4.4119 C   0  0  0  0  0
   -4.2162    0.2151   -3.0982 C   0  0  0  0  0
   -3.9602    2.5124   -6.0319 C   0  0  0  0  0
   -3.9831    2.9090   -7.1223 N   0  0  0  0  0
    1.7404   -1.1379    1.5523 H   0  0  0  0  0
    1.5988   -2.4035    0.3560 H   0  0  0  0  0
    3.4146   -1.2071   -0.4148 H   0  0  0  0  0
    2.1371   -0.6281   -1.4698 H   0  0  0  0  0
    3.6185    1.0599   -0.6030 H   0  0  0  0  0
    1.3503    1.7097   -1.1591 H   0  0  0  0  0
    2.1799    2.6952    0.0377 H   0  0  0  0  0
    1.0466    1.1770    1.8681 H   0  0  0  0  0
    0.1314    2.4432    1.0658 H   0  0  0  0  0
   -0.6844   -2.8371   -0.3370 H   0  0  0  0  0
   -4.0576    1.3525    0.0885 H   0  0  0  0  0
   -4.5845   -0.2224   -0.4798 H   0  0  0  0  0
   -3.2465    3.0721   -1.5164 H   0  0  0  0  0
   -3.3155    3.9175   -3.8326 H   0  0  0  0  0
   -4.5169    0.0098   -5.2178 H   0  0  0  0  0
   -4.4542   -0.8299   -2.9021 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 20 21  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL567587

>  <PubChem CID>
45484681

>  <Formula>
C16H16N4O

>  <Molecular Weight>
280.331000

>  <IUPAC Name>
4-[(3-oxo-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-2-yl)methyl]benzonitrile

>  <XlogP>
0.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CNCCC2=NN(C(=O)C=C21)CC3=CC=C(C=C3)C#N

>  <Isomeric SMILES>
C1CNCCC2=NN(C(=O)C=C21)CC3=CC=C(C=C3)C#N

>  <InChI Std. ID>
InChI=1S/C16H16N4O/c17-10-12-1-3-13(4-2-12)11-20-16(21)9-14-5-7-18-8-6-15(14)19-20/h1-4,9,18H,5-8,11H2

>  <InChI Key>
AIPWHVDDZUPBMQ-UHFFFAOYSA-N

